Propensity For Formation Research Articles

Unfolding Mechanism and Fibril Formation Propensity of Human Prion Protein in the Presence of Molecular Crowding Agents.

The pathological process of prion diseases implicates that the normal physiological cellular prion protein (PrPC) converts into misfolded abnormal scrapie prion (PrPSc) through post-translational modifications that increase β-sheet conformation. We recently demonstrated that HuPrP(90-231) thermal unfolding is partially irreversible and characterized by an intermediate state (β-PrPI), which has been revealed to be involved in the initial stages of PrPC fibrillation, with a seeding activity comparable to that of human infectious prions. In this study, we report the thermal unfolding characterization, in cell-mimicking conditions, of the truncated (HuPrP(90-231)) and full-length (HuPrP(23-231)) human prion protein by means of CD and NMR spectroscopy, revealing that HuPrP(90-231) thermal unfolding is characterized by two successive transitions, as in buffer solution. The amyloidogenic propensity of HuPrP(90-231) under crowded conditions has also been investigated. Our findings show that although the prion intermediate, structurally very similar to β-PrPI, forms at a lower temperature compared to when it is dissolved in buffer solution, in cell-mimicking conditions, the formation of prion fibrils requires a longer incubation time, outlining how molecular crowding influences both the equilibrium states of PrP and its kinetic pathways of folding and aggregation.

Simulating the anti-aggregative effect of fasudil in early dimerisation process of α-synuclein

The aggregation of the protein α-synuclein into amyloid deposits is associated with multiple neurological disorders, including Parkinson's disease. Soluble amyloid oligomers are reported to exhibit higher toxicity than insoluble amyloid fibrils, with dimers being the smallest toxic oligomer. Small molecule drugs, such as fasudil, have shown potential in targeting α-synuclein aggregation and reducing its toxicity. In this study, we use atomistic molecular dynamics simulations to demonstrate how fasudil affects the earliest stage of aggregation, namely dimerization. Our results show that the presence of fasudil reduces the propensity for intermolecular contact formation between protein chains. Consistent with previous reports, our analysis confirms that fasudil predominantly interacts with the negatively charged C-terminal region of α-synuclein. However, we also observe transient interactions with residues in the charged N-terminal and hydrophobic NAC regions. Our simulations indicate that while fasudil prominently interacts with the C-terminal region, it is the transient interactions with residues in the N-terminal and NAC regions that effectively block the formation of intermolecular contacts between protein chains and prevent early dimerization of this disordered protein.

Overcoming Microstructural Defects at the Buried Interface of Formamidinium-Based Perovskite Solar Cells.

Since the advent of formamidinium (FA)-based perovskite photovoltaics (PVs), significant performance enhancements have been achieved. However, a critical challenge persists: the propensity for void formation in the perovskite film at the buried perovskite-interlayer interface has a deleterious effect on device performance. With most emerging perovskite PVs adopting the p-i-n architecture, the specific challenge lies at the perovskite-hole transport layer (HTL) interface, with previous strategies to overcome this limitation being limited to specific perovskite-HTL combinations; thus, the lack of universal approaches represents a bottleneck. Here, we present a novel strategy that overcomes the formation of such voids (microstructural defects) through a film treatment with methylammonium chloride (MACl). Specifically, our work introduces MACl via a sequential deposition method, having a profound impact on the microstructural defect density at the critical buried interface. Our technique is independent of both the HTL and the perovskite film thickness, highlighting the universal nature of this approach. By employing device photoluminescence measurements and conductive atomic force microscopy, we reveal that when present, such voids impede charge extraction, thereby diminishing device short-circuit current. Through comprehensive steady-state and transient photoluminescence spectroscopy analysis, we demonstrate that by implementing our MACl treatment to remedy these voids, devices with reduced defect states, suppressed nonradiative recombination, and extended carrier lifetimes of up to 2.3 μs can be prepared. Furthermore, our novel treatment reduces the stringent constraints around antisolvent choice and dripping time, significantly extending the processing window for the perovskite absorber layer and offering significantly greater flexibility for device fabrication.

Microstructure and mechanical properties of a severely cold-rolled and annealed dual-phase compositionally complex alloy (CCA) with an exceptionally deformable Laves phase

A novel CCA was designed by substituting Nb in (FCC + C14 Laves) CoCrFeNi2.1(Nb)0.2 CCA by (Hf + Nb + Ta). The (HfNbTa)0.2 CCA was homogenized, heavily cold-rolled, and isothermally annealed at 800 °C and 1000 °C for different time intervals. The (HfNbTa)0.2 alloy revealed the presence of a Hf and Ni enriched cubic C15 Laves phase. The considerations of site occupancy behavior, formation energy, and highly off-stoichiometric composition stabilized the (Hf, Ni) rich cubic C15 Laves phase. In contrast to the brittle hexagonal C14 Laves phase in (Nb)0.2 CCA, the C15 Laves phase in (HfNbTa)0.2 CCA showed exceptional deformability owing to the high propensity for nano-twin formation. Meanwhile, the FCC matrix developed a deformation-induced nano-lamellar structure with a spacing of ∼45 nm. Annealing resulted in ultrafine recrystallized FCC matrix and precipitation of DO19 structured ε nano-precipitates. The isothermal grain growth kinetics revealed a high grain growth exponent (n) ∼7, which confirmed a Zener-drag mediated process due to the ε nano-precipitates. The Hall-Petch analysis of the hardness data showed relatively high friction stress originating from the dissolution of Hf, Nb, and Ta in the FCC matrix. A high Hall-Petch coefficient indicated increased shear stress for plastic flow across the boundaries, resulting from the elongated Laves phase at the boundaries. The highly deformable Laves phase, ultrafine grain size, and ε nano-precipitates resulted in high yield strength (∼975 MPa) and superior ductility (∼16 %) in the (HfNbTa)0.2 CCA, even surpassing the (Nb)0.2 CCA. It was envisaged that strong yet deformable Laves phases could pave the pathway for developing Laves phase-based CCAs for advanced structural applications.

(Invited) Thermo-Electrochemical Stability of Solid-State Batteries

Solid-state batteries (SSBs) are promising due to higher energy density and improved safety. While interface instability due to electrochemical-mechanics interaction, transport and morphological dynamics at solid-solid interfaces has been identified as a critical determinant of failure modes, the role of thermo-electrochemical effect is still elusive. A wide range of factors, such as, high reactivity of lithium, propensity for hotspot formation (e.g., at solid/solid point contacts), and cathode instability may affect thermo-electrochemical signature of solid-state architectures. In addition, spatio-temporal evolution of thermal and reaction heterogeneities and the occurrence of failure mechanisms such as lithium filament growth can be critical. In this presentation, the important role of internal thermal signature and mechanistic origin of thermo-electrochemical instability in solid-state battery architectures will be discussed.

Hetero-Bimetallic Paddlewheel Complexes for Enhanced CO2 Reduction Selectivity: A First Principles Study

The reduction of carbon dioxide (CO2) into value-added feedstock materials, fine chemicals, and fuels represents a crucial approach for meeting contemporary chemical demands while reducing dependence on petrochemical sources. Optimizing catalysts for the CO2 reduction reaction can entail employing first principles methods to identify catalysts possessing desirable attributes, including the ability to form diverse products, selectively form few products, or exhibit favorable reaction kinetics. In this study, we investigate the CO2 reduction reaction on bimetallic Cu paddlewheel complexes, aiming to understand the impact metal substitution with Mn, Co, or Ni has on bimetallic paddlewheel metal-organic frameworks (MOFs). Substituting one of the Cu sites of the paddlewheel complex with Mn results in a more catalytically active Cu center, poised to produce substantial quantities of formic acid (HCOOH) and minor quantities of methane (CH4) with a suppressed production of C2 products such as ethanol (CH3CH2OH) or ethylene (C2H4). Moreover, the presence of Mn significantly reduces the limiting potential for CO2 reduction from 2.22 eV on the homo-bimetallic Cu paddlewheel complex to 1.19 eV, thereby necessitating a smaller applied potential. Conversely, within the Co-substituted paddlewheel complex, the Co site emerges as the primary catalytic center, selectively yielding CH4 as the sole reduced CO2 product, with a limiting potential of 1.22 eV. Notably, the Co site faces substantial competition from H2 production, attributed to a lower limiting potential of 0.81 eV for hydrogen reduction. Our examination of the Cu-Ni paddlewheel complex, featuring a Ni substituent site, reveals two catalytically active centers, each promoting distinct reductive processes. Both the Ni and Cu sites exhibit a propensity for HCOOH formation, with the Ni site favoring further reduction to CH4, while the Cu site directs the reaction towards methanol (CH3OH) production. The significance of this study lies in its potential to inform and streamline future experimental efforts, facilitating the synthesis and evaluation of novel catalysts with superior capabilities for CO2 reduction.

How molecular architecture defines quantum yields

Understanding the intricate relationship between molecular architecture and function underpins most challenges at the forefront of chemical innovation. Bond-forming reactions are particularly influenced by the topology of a chemical structure, both on small molecule scale and in larger macromolecular frameworks. Herein, we elucidate the impact that molecular architecture has on the photo-induced cyclisations of a series of monodisperse macromolecules with defined spacers between photodimerisable moieties, and examine the relationship between propensity for intramolecular cyclisation and intermolecular network formation. We demonstrate a goldilocks zone of maximum reactivity between the sterically hindered and entropically limited regimes with a quantum yield of intramolecular cyclisation that is nearly an order of magnitude higher than the lowest value. As a result of the molecular design of trifunctional macromolecules, their quantum yields can be deconvoluted into the formation of two different cyclic isomers, as rationalised with molecular dynamics simulations. Critically, we visualise our solution-based studies with light-based additive manufacturing. We formulate four photoresists for microprinting, revealing that the precise positioning of functional groups is critical for resist performance, with lower intramolecular quantum yields leading to higher-quality printing in most cases.

MRAP2a Binds and Modulates Activity and Localisation of Prokineticin Receptor 1 in Zebrafish.

The prokineticin system plays a role in hypothalamic neurons in the control of energy homeostasis. Prokineticin receptors (PKR1 and PKR2), like other G-protein-coupled receptors (GPCRs) are involved in the regulation of energy intake and expenditure and are modulated by the accessory membrane protein 2 of the melanocortin receptor (MRAP2). The aim of this work is to characterise the interaction and regulation of the non-melanocortin receptor PKR1 by MRAP2a in zebrafish (zMRAP2a) in order to use zebrafish as a model for the development of drugs targeting accessory proteins that can alter the localisation and activity of GPCRs. To this end, we first showed that zebrafish PKR1 (zPKR1) is able to interact with both zMRAP2a and human MRAP2 (hMRAP2). This interaction occurs between the N-terminal region of zPKR1 and the C-terminal domain of zMRAP2a, which shows high sequence identity with hMRAP2 and a similar propensity for dimer formation. Moreover, we demonstrated that in Chinese hamster ovary (CHO) cells, zMRAP2a or hMRAP2 are able to modulate zPKR1 activation induced by zebrafish PK2 (zPK2) resulting in an impaired ERK and STAT3 activation.

Modulation of the Meisenheimer complex metabolism of nitro-benzothiazinones by targeted C-6 substitution

Tuberculosis, caused by Mycobacterium tuberculosis, remains a major public health concern, demanding new antibiotics with innovative therapeutic principles due to the emergence of resistant strains. Benzothiazinones (BTZs) have been developed to address this problem. However, an unprecedented in vivo biotransformation of BTZs to hydride-Meisenheimer complexes has recently been discovered. Herein, we present a study of the influence of electron-withdrawing groups on the propensity of HMC formation in whole cells for a series of C-6-substituted BTZs obtained through reductive fluorocarbonylation as a late-stage functionalization key step. Gibbs free energy of reaction and Mulliken charges and Fukui indices on C-5 at quantum mechanics level were found as good indicators of in vitro HMC formation propensity. These results provide a first blueprint for the evaluation of HMC formation in drug development and set the stage for rational pharmacokinetic optimization of BTZs and similar drug candidates.

In Silico Drug Repurposing Against PSMB8 as a Potential Target for Acute Myeloid Leukemia Treatment.

PSMB8 emerges as a prominent gene associated with cancer survival, yet its potential therapeutic role in acute myeloid leukemia (AML) remains unexplored within the existing literature. The principal aim of this study is to systematically screen an expansive library of molecular entities, curated from various databases to identify the prospective inhibitory agents with an affinity for PSMB8. A comprehensive assortment of molecular compounds obtained from the ZINC15 database was subjected to molecular docking simulations with PSMB8 by usingtheAutoDock tool in PyRx (version 0.9.9) to elucidate binding affinities. Following the docking simulations, a select subset of molecules underwent further investigation through comprehensive ADMET (absorption, distribution, metabolism, excretion, and toxicity) analysis employing AdmetSar and SwissADME tools. Finally, RMSD, RMSF, Rg, and H bond analyses were conducted via GROMACS to determine the best conformationally dynamic molecule that represents the candidate agent for the study. Following rigorous evaluation, Adozelesin, Fiduxosin, and Rimegepant have been singled out based on considerations encompassing bioavailability scores, compliance with filter criteria, and acute oral toxicity levels. Additionally, ligand interaction analysis indicates that Adozelesin and Fiduxosin exhibit an augmented propensity for hydrogen bond formation, a factor recognized for its facilitative role in protein-ligand interactions. After final analyses, we report that Fiduxosin may offera treatment possibility by reversing the low survival rates caused by PSMB8 high activation in AML. This study represents a strategic attempt to repurpose readily available pharmaceutical agents, potentially obviating the need for de novo drug development, and thereby offering promising avenues for therapeutic intervention in specific diseases.

Amyloid formation and depolymerization of tumor suppressor p16INK4a are regulated by a thiol-dependent redox mechanism

The conversion of a soluble protein into polymeric amyloid structures is a process that is poorly understood. Here, we describe a fully redox-regulated amyloid system in which cysteine oxidation of the tumor suppressor protein p16INK4a leads to rapid amyloid formation. We identify a partially-structured disulfide-bonded dimeric intermediate species that subsequently assembles into fibrils. The stable amyloid structures disassemble when the disulfide bond is reduced. p16INK4a is frequently mutated in cancers and is considered highly vulnerable to single-point mutations. We find that multiple cancer-related mutations show increased amyloid formation propensity whereas mutations stabilizing the fold prevent transition into amyloid. The complex transition into amyloids and their structural stability is therefore strictly governed by redox reactions and a single regulatory disulfide bond.

A novel Mg-Zn-Nd-Zr alloy lumbar interbody fusion cage: An in vitro and in vivo study

Interbody fusion is recognized as the golden standard of surgical intervention for degenerative disc disease (DDD). Interbody fusion cage made of polyetheretherketone (PEEK) is commonly used in lumbar interbody fusion surgery in the treatment of DDD worldwide. However, there are some limitations of PEEK including their bio-inert nature and impediment to host bone integration. This study aimed to evaluate the degradation profile and osteoinductive potential of biodegradable Mg-Zn-Nd-Zr cages with/without micro-arc oxidation (MAO) coatings. The Mg-Zn-Nd-Zr alloy cages, whether coated with MAO or not, demonstrated commendable biocompatibility and biomechanical properties. Immersion and electrochemical tests show better corrosion resistance of MAO coatings in vitro. mRNA sequencing, RT-qPCR and Western blotting revealed that Mg-Zn-Nd-Zr and Mg-Zn-Nd-Zr/MAO had a better effectiveness on osteoinductivity. In vivo evaluations in ovine models over 12 weeks and 24 weeks post-implantation revealed radiological and histological evidence of enhanced bone formation adjacent to the Mg-Zn-Nd-Zr alloy cages compared to PEEK counterparts. Moreover, the MAO-coated cages exhibited a reduced propensity for gas formation. The Mg-Zn-Nd-Zr alloy is as a superior osteoinductive material compared with PEEK, with the MAO coating offering an advantage in mitigating gas production. Nonetheless, further research is warranted to refine the alloy's composition or surface treatments, particularly to address the challenges associated with rapid gas evolution during the early post-implantation period.

A Plant Model of α-Synucleinopathy: Expression of α-Synuclein A53T Variant in Hairy Root Cultures Leads to Proteostatic Stress and Dysregulation of Iron Metabolism.

Synucleinopathies, typified by Parkinson's disease (PD), entail the accumulation of α-synuclein (αSyn) aggregates in nerve cells. Various αSyn mutants, including the αSyn A53T variant linked to early-onset PD, increase the propensity for αSyn aggregate formation. In addition to disrupting protein homeostasis and inducing proteostatic stress, the aggregation of αSyn in PD is associated with an imbalance in iron metabolism, which increases the generation of reactive oxygen species and causes oxidative stress. This study explored the impact of αSyn A53T expression in transgenic hairy roots of four medicinal plants (Lobelia cardinalis, Artemisia annua, Salvia miltiorrhiza, and Polygonum multiflorum). In all tested plants, αSyn A53T expression triggered proteotoxic stress and perturbed iron homeostasis, mirroring the molecular profile observed in human and animal nerve cells. In addition to the common eukaryotic defense mechanisms against proteostatic and oxidative stresses, a plant stress response generally includes the biosynthesis of a diverse set of protective secondary metabolites. Therefore, the hairy root cultures expressing αSyn A53T offer a platform for identifying secondary metabolites that can ameliorate the effects of αSyn, thereby aiding in the development of possible PD treatments and/or treatments of synucleinopathies.

Surface characteristics and material removal mechanisms during nanogrinding on C-face and Si-face of 4H-SiC crystals: Experimental and molecular dynamics insights

4H-SiC wafers hold significant promise for applications in power devices and radiofrequency devices. In order to develop a cost-effective and efficient grinding technology for 4H-SiC wafers, it is imperative to thoroughly investigate the mechanisms underlying damage evolution on different crystal faces of 4H-SiC. Our approach involved employing a range of experimental techniques including nanoindentation, scratching, and grinding, coupled with molecular dynamics (MD) simulation to systematically analyze the material removal mechanisms on both the C-face and Si-face. Through a comprehensive comparison of mechanical properties, surface morphology, and subsurface damage distribution between the C-face and Si-face, we uncovered the plastic deformation mechanisms operating on each face. Our research findings emphasize that, compared to the Si-face, the C-face exhibits higher elastic modulus and hardness, but lower fracture toughness. Additionally, due to the C-face’s greater propensity for high-density dislocation formation compared to the Si-plane, stress release occurs in the machining area, resulting in smaller normal forces and aiding in reducing surface roughness after grinding. This study provides important guidance for the grinding of the two critical basal planes of single-crystal 4H-SiC.

Optimization of process parameters of cold metal transfer arc welding of AA 6061 aluminium Alloy-AZ31B magnesium alloy dissimilar joints using response surface methodology

The fabrication of dissimilar metal joints, particularly between AA 6061 aluminum alloy (Al) and AZ31B magnesium alloy (Mg), poses significant technical challenges due to their distinct metallurgical characteristics and the inherent difficulties associated with welding such materials. These challenges include the propensity for intermetallic compound formation, thermal cracking, and differences in thermal and mechanical properties between the two alloys. Cold Metal Transfer (CMT) welding, known for its low heat input and controlled metal transfer, offers a potential solution to these issues. However, optimizing the process parameters to ensure strong, defect-free joints requires a systematic approach. This study aims to optimize CMT welding parameters using parametric mathematical modeling (PMM) to produce high-strength Al and Mg dissimilar joints and to study the effects of CMT parameters on tensile strength (TS) and weld metal hardness (WMH), as well as the microstructural features of AA 6061 aluminum alloy/AZ31B magnesium alloy (Al/Mg) dissimilar joints. Al/Mg dissimilar butt joints were produced by the CMT process using ER4043 as filler wire. CMT, a low-heat input welding technique, was used to mitigate issues such as intermetallic compounds (IMCs), wider heat-affected zone (HAZ), and distortion. The CMT parameters, particularly wire feed speed (WFS), welding speed (WS), and arc length correction (ALC), were optimized using response surface methodology (RSM) to maximize the TS and WMH of the Al/Mg dissimilar joints. Polynomial regression was employed to create PMMs that integrated these CMT parameters to forecast the TS and WMH of the joints. An analysis of variance (ANOVA) was applied to assess the feasibility of the PMMs. The results indicated that the Al/Mg dissimilar joints, produced using a WFS of 4700 mm/min, a WS of 280 mm/min, and an ALC of 10%, exhibited higher TS and WMH values of 33 MPa and 95.8 HV, respectively. The PMMs provided precise forecasts for the TS and WMH of the Al/Mg joints with an error rate of less than 1% and a confidence level of 97%.

In silico energetic and molecular dynamic simulations studies demonstrate potential effect of the point mutations with implications for protein engineering in BDNF

Protein engineering by directed evolution is time-consuming. Hence, in silico techniques like FoldX-Yasara for ∆∆G calculation, and SNPeffect for predicting propensity for aggregation, amyloid formation, and chaperone binding are employed to design proteins. Here, we used in silico techniques to engineer BDNF-NTF3 interaction and validated it using mutations with known functional implications for NGF dimer. The structures of three mutants representing a positive, negative, or neutral ∆∆G involving two interface residues in BDNF and two mutations representing a neutral and positive ∆∆G in NGF, which is aligned with BDNF, were selected for molecular dynamics (MD) simulation. Our MD results conclude that the secondary structure of individual protomers of the positive and negative mutants displayed a similar or different conformation from the NTF3 monomer, respectively. The positive mutants showed fewer hydrophobic interactions and higher hydrogen bonds compared to the wild-type, negative, and neutral mutants with similar SASA, suggesting solvent-mediated disruption of hydrogen-bonded interactions. Similar results were obtained for mutations with known functional implications for NGF and BDNF. The results suggest that mutations with known effects in homologous proteins could help in validation, and in silico directed evolution experiments could be a viable alternative to the experimental technique used for protein engineering.

Urea as hydrogelator of surfactants

HypothesisThe formation of adducts via urea interaction with distinct classes of surfactants (cationic, anionic, nonionic, and zwitterionic), leading to their assembly into lamellar structures and subsequent formation of hydrogels. The characteristics of these hydrogels are associated with both, the length of the alkyl chain, and the specific head group of the surfactant molecules. ExperimentsCharacterization of adduct formation was conducted using Wide-Angle X-ray Scattering (WAXS), while Small-Angle X-ray Scattering (SAXS) was employed to probe the subsequent assembly into lamellar structures. The kinetics of hydrogel formation were assessed through rheological measurements and observed thermal transitions utilizing Differential Scanning Calorimetry (DSC). FindingsThe investigation revealed a universal propensity for hydrogel formation across all surfactant classes. The formation arises from the interactions between urea molecules via hydrogen bonding, forming adducts around the surfactant chains. In sequence, the adducts self-assemble in lamellae. This process constructs the intricate three-dimensional network characteristic of the hydrogel. Furthermore, the kinetics of hydrogel formation, and their rheological properties under equilibrated conditions, were found to be significantly influenced by the nature of the polar head group of the surfactant molecules. This is the first evidence on the formation of adducts of urea with classes of surfactants. As they are common components in cosmetic, supramolecular hydrogels have high potential to be used in formulations.

Antibacterial Activity and Mechanism of Candesartan Cilexetil against Enterococcus faecalis.

Enterococcus faecalis infections pose a significant clinical challenge due to their multidrug resistance and propensity for biofilm formation. Exploring alternative treatment options, such as repurposing existing drugs, is crucial in addressing this issue. This study investigates the antibacterial activity of candesartan cilexetil against E. faecalis and elucidates its mechanism of action. Candesartan cilexetil exhibited notable antibacterial activity against both E. faecalis and Enterococcus faecium, with minimum inhibitory concentration (MIC) of ≤25 μM. Time-kill curves demonstrated concentration-dependent bactericidal effects. Candesartan cilexetil could significantly inhibited biofilm formation at the concentration of 1/4× MIC and induced alterations in biofilm structure. Permeability assays revealed compromised bacterial membranes, accompanied by the dissipation of membrane potential in E. faecalis cells after treatment with candesartan cilexetil. Checkerboard analysis showed that bacterial membrane phospholipids phosphatidylglycerol and cardiolipin could neutralize the antibacterial activity of candesartan cilexetil in a dose-dependent manner. Biolayer interferometry (BLI) assay indicated specific interactions between candesartan cilexetil and phosphatidylglycerol or cardiolipin. This study demonstrates the promising antibacterial and antibiofilm activities of candesartan cilexetil against multidrug-resistant E. faecalis. The mechanism of action involves disruption of bacterial membranes, possibly by interacting with membrane phospholipids. These findings underscore the potential utility of candesartan cilexetil as an effective therapeutic agent for combating E. faecalis infections, offering a valuable strategy in the battle against antibiotic-resistant pathogens.

Enhanced wear resistance of Ni-Mo-TiN composite coating by synergistic effect of tough Ni-Mo matrix and hard TiN particles

To improve the wear resistance of the metallic components, Ni–Mo-TiN composite coating was prepared via pulsed electrodeposition. The microstructure, mechanical, and tribological characteristics were compared to those of Ni–Mo coating. The results revealed that the addition of TiN reduced internal stress within the Ni-Mo-TiN composite coating and mitigated the propensity for crack formation during both the coating preparation and friction testing. Grooves and pits are observed on the Ni-Mo coating, indicating a typical feature of fatigue wear. Owing to the synergistic effect of the tough Ni-Mo matrix and hard TiN particles, the Ni-Mo-TiN coating was characterized by micro-cutting and superior wear resistance. Based on the experimental results, the effects of TiN on the microstructure, mechanical properties, and wear resistance of the Ni-Mo coating were discussed.

On the role of flat-top beam in pore elimination and fatigue performance of Ti-6Al-4V fabricated by laser powder bed fusion

It's unavoidable to produce defects in the repeated layer-by-layer manufacturing process of laser powder bed fusion (LPBF). This limits the application of LPBF for safety–critical parts. The formation of defects is closely related to the interaction between the laser beam and material in the molten pool. In this paper, beam shaping was used to improve the building quality of LPBF. Process parameter optimization was performed to obtain samples with the fewest defects. Heat treatment was also employed to further improve the mechanical properties. The results showed that the obtained flat-top beam significantly reduced the propensity for keyhole pore formation and enlarged the process windows. In-situ heat treatment induced by high heat input led to the decomposition of martensite and improved the fatigue crack growth (FCG) threshold (∼3.7 MPa m0.5) of the as-built samples. After heat treatment (annealed and solution/aged), the FCG threshold further increased to 5.5/6.3 MPa m0.5, respectively. Reduced defects and high FCG resistance resulted in a fatigue limit above 600 MPa (N = 1e7, R = 0.1), which is comparable to wrought and aged Ti-6Al-4V parts. This study demonstrates the feasibility of improving molten pool stability and reducing defects through beam shaping, providing a new approach to manufacturing high-quality LPBF parts.